An ab initio study of NenN2+ clusters (1<n<3)

Ab initio calculations at Hartree-Fock and post-Hartree-Fock levels are used to investigate the energies and geometries of the NenN2+ clusters, with n = 1-3. The complexes are found to be bound versus N-2(+) and neon atoms. The complexes featuring one and two neon atoms are linear, while at Hartree-Fock level, the complex with three neon atoms is the most stable in the conformation in which the neon atoms are positioned around one nitrogen.